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Logic Operations Based on Analyte Response of CRANAD‐1: A Simple Molecular Switch Acts as Acid‐Base Sensor
Author(s) -
Sherin Daisy R.,
Manojkumar Thanathu K.,
Rajasekharan Kallikat N.
Publication year - 2018
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201702433
Subject(s) - analyte , natural bond orbital , homo/lumo , base (topology) , chemistry , absorption (acoustics) , electron , molecular orbital , logic gate , molecule , computational chemistry , materials science , organic chemistry , physics , computer science , algorithm , quantum mechanics , mathematics , mathematical analysis , composite material
Simple molecular logic gates are demonstrated on the basis of acid‐base analyte response of CRANAD‐1, 2,2‐difluoro‐4,6‐bis[ β ‐(4‐hydroxy‐3‐methoxystyryl)]‐1,3,2‐dioxaborine. The blue to red shift of absorption maxima in acidic to basic media is used to function two logic operations‐IMP (IMPLICATION) and INH (INHIBIT) gates. The HOMO‐LUMO energy gap shows the easier transition of electrons after complexation with basic anions such as OH − and CN − which is absent in the presence of H + . The NBO (Natural Bond Orbital) analysis clearly demonstrates the shift from blue to red with respect to charge transfer from analytes to CRANAD‐1. Computed absorption spectra were compared with available experimental data.